N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide

C14H19BrN2O2 — CID 43168094

IUPACN-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide
SMILESCC(=O)Nc1ccc(CNC(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H19BrN2O2/c1-9(2)13(15)14(19)16-8-11-4-6-12(7-5-11)17-10(3)18/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHQCTXDPOFIIRKV-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.68
Rot. Bonds5

About N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide

N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide (PubChem CID 43168094) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide
PubChem CID43168094
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC NameN-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide
SMILESCC(=O)Nc1ccc(CNC(=O)C(Br)C(C)C)cc1
InChIInChI=1S/C14H19BrN2O2/c1-9(2)13(15)14(19)16-8-11-4-6-12(7-5-11)17-10(3)18/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyHQCTXDPOFIIRKV-UHFFFAOYSA-N
XLogP2.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 24695966
(2S)-N-[(4-acetamidophenyl)methyl]-2-aminopropanamide
CID 78969011
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496555
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090
N-[4-[(2-acetamidopropanoylamino)methyl]phenyl]-2-methylpropanamide
CID 42936966
2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 60913283
N-[(4-acetamidophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47412659
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061147
2-amino-3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119277422
2-[(4-acetamidophenyl)methylamino]-N-propylpropanamide
CID 43224047

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide?
The IUPAC name of N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide (CID 43168094) is N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide.
What is the SMILES notation for N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide?
The canonical SMILES for N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide is CC(=O)Nc1ccc(CNC(=O)C(Br)C(C)C)cc1.
What is the InChIKey of N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide?
The InChIKey is HQCTXDPOFIIRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9(2)13(15)14(19)16-8-11-4-6-12(7-5-11)17-10(3)18/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide?
N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide has a molecular weight of 327.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide is sourced from PubChem (CID 43168094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).